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PUBCHEM-ZINC02060203

 MMsINC code: MMs02867643
Type: Ionized
Formula: C20H18NO3S2-
SMILES:   s1cccc1-c1csc(NC(=O)c2ccc(cc2)C(C)(C)C)c1C(=O)[O-]
InChI:   InChI=1/C20H19NO3S2/c1-20(2,3)13-8-6-12(7-9-13)17(22)21-18-16(19(23)24)14(11-26-18)15-5-4-10-25-15/h4-11H,1-3H3,(H,21,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -7.61824  SlogP: 4.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307722  Sterimol/B1: 2.10893  Sterimol/B2: 3.60451  Sterimol/B3: 5.00757
  Sterimol/B4: 5.34028  Sterimol/L: 19.566 
 
 Surface and Volume Properties
  Accessible surface: 620.646  Positive charged surface: 306.576  Negative charged surface: 314.071  Volume: 351.75
  Hydrophobic surface: 474.117  Hydrophilic surface: 146.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02867642
PUBCHEM-ZINC02060203